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Chemical ID: 6626750
Chemical ID:
6626750
Name [?]:
[4-[[2-(2-chlorophenoxy)acetyl]aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccccc3Cl
InChi [?]:
InChI=1/C26H25ClN2O5/c1-2-3-16-32-21-14-10-20(11-15-21)26(31)34-22-12-8-19(9-13-22)17-28-29-25(30)18-33-24-7-5-4-6-23(24)27/h4-15,17H,2-3,16,18H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,3,31,30,32,29,17,19,8,10,16,20,7,11,4,21,26,18,9,6,15,33,28,24,12,34,22,23,25,13,5,27,14/E:(8,9)(10,11)(12,13)(14,15)/rA:34nCCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25ClN2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6335 |
Area: | 777.259 |
Solvation: | -7.79794 |
Coulombic: | -54.4846 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 480.94 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.06 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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